4-[3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]benzenesulfonamide

C21H14ClN5O2S4 — CID 18709120

IUPAC4-[3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2c(Sc3nc(-c4ccc(Cl)cc4)cs3)nnc2-c2cccs2)cc1
InChIInChI=1S/C21H14ClN5O2S4/c22-14-5-3-13(4-6-14)17-12-31-21(24-17)32-20-26-25-19(18-2-1-11-30-18)27(20)15-7-9-16(10-8-15)33(23,28)29/h1-12H,(H2,23,28,29)
InChIKeyIISVWEPETVBUOI-UHFFFAOYSA-N
MW532.10 g/mol
LogP5.57
Rot. Bonds6

About 4-[3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]benzenesulfonamide

4-[3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]benzenesulfonamide (PubChem CID 18709120) has the molecular formula C21H14ClN5O2S4 and a molecular weight of 532.10 g/mol. Its IUPAC name is 4-[3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]benzenesulfonamide
PubChem CID18709120
Molecular FormulaC21H14ClN5O2S4
Molecular Weight532.10 g/mol
Exact Mass530.97
IUPAC Name4-[3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2c(Sc3nc(-c4ccc(Cl)cc4)cs3)nnc2-c2cccs2)cc1
InChIInChI=1S/C21H14ClN5O2S4/c22-14-5-3-13(4-6-14)17-12-31-21(24-17)32-20-26-25-19(18-2-1-11-30-18)27(20)15-7-9-16(10-8-15)33(23,28)29/h1-12H,(H2,23,28,29)
InChIKeyIISVWEPETVBUOI-UHFFFAOYSA-N
XLogP5.57
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.10
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]benzenesulfonamide?
The IUPAC name of 4-[3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]benzenesulfonamide (CID 18709120) is 4-[3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2c(Sc3nc(-c4ccc(Cl)cc4)cs3)nnc2-c2cccs2)cc1.
What is the InChIKey of 4-[3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]benzenesulfonamide?
The InChIKey is IISVWEPETVBUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN5O2S4/c22-14-5-3-13(4-6-14)17-12-31-21(24-17)32-20-26-25-19(18-2-1-11-30-18)27(20)15-7-9-16(10-8-15)33(23,28)29/h1-12H,(H2,23,28,29).
What are the key properties of 4-[3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]benzenesulfonamide?
4-[3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]benzenesulfonamide has a molecular weight of 532.10 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 18709120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).